(3S)-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide

C21H36N4O5S2 — CID 59115433

IUPAC(3S)-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
SMILESCCCC(NC(=O)[C@@H]1CC2(CN1C)SCCCS2)C(O)C(=O)NCC(=O)N[C@@H](C)C(C)=O
InChIInChI=1S/C21H36N4O5S2/c1-5-7-15(18(28)20(30)22-11-17(27)23-13(2)14(3)26)24-19(29)16-10-21(12-25(16)4)31-8-6-9-32-21/h13,15-16,18,28H,5-12H2,1-4H3,(H,22,30)(H,23,27)(H,24,29)/t13-,15?,16-,18?/m0/s1
InChIKeyWKULZXJIVKOAJG-VADGTKANSA-N
MW488.68 g/mol
LogP0.11
Rot. Bonds10

About (3S)-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide

(3S)-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 59115433) has the molecular formula C21H36N4O5S2 and a molecular weight of 488.68 g/mol. Its IUPAC name is (3S)-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
PubChem CID59115433
Molecular FormulaC21H36N4O5S2
Molecular Weight488.68 g/mol
Exact Mass488.21
IUPAC Name(3S)-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
SMILESCCCC(NC(=O)[C@@H]1CC2(CN1C)SCCCS2)C(O)C(=O)NCC(=O)N[C@@H](C)C(C)=O
InChIInChI=1S/C21H36N4O5S2/c1-5-7-15(18(28)20(30)22-11-17(27)23-13(2)14(3)26)24-19(29)16-10-21(12-25(16)4)31-8-6-9-32-21/h13,15-16,18,28H,5-12H2,1-4H3,(H,22,30)(H,23,27)(H,24,29)/t13-,15?,16-,18?/m0/s1
InChIKeyWKULZXJIVKOAJG-VADGTKANSA-N
XLogP0.11
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S)-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (CID 59115433) is (3S)-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide is CCCC(NC(=O)[C@@H]1CC2(CN1C)SCCCS2)C(O)C(=O)NCC(=O)N[C@@H](C)C(C)=O.
What is the InChIKey of (3S)-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is WKULZXJIVKOAJG-VADGTKANSA-N. The full InChI is InChI=1S/C21H36N4O5S2/c1-5-7-15(18(28)20(30)22-11-17(27)23-13(2)14(3)26)24-19(29)16-10-21(12-25(16)4)31-8-6-9-32-21/h13,15-16,18,28H,5-12H2,1-4H3,(H,22,30)(H,23,27)(H,24,29)/t13-,15?,16-,18?/m0/s1.
What are the key properties of (3S)-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?
(3S)-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 488.68 g/mol, XLogP of 0.11, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 59115433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).